ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002583
RECORD_TITLE: 4-METHYLCYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-METHYLCYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O
CH$EXACT_MASS: 112.08882
CH$SMILES: CC(C1)CCC(=O)C1
CH$IUPAC: InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
CH$LINK: INCHIKEY VGVHNLRUAMRIEW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060435

AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-9000000000-bd3f17996e8684297021
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 2.08 21
  26 3.69 37
  27 26.36 264
  28 16.12 161
  29 18.74 187
  38 1.67 17
  39 21.46 215
  40 4.59 46
  41 49.16 492
  42 15.01 150
  43 7.75 78
  50 1.88 19
  51 2.92 29
  52 1.47 15
  53 5.74 57
  54 3.12 31
  55 99.99 999
  56 34.08 341
  57 20.82 208
  58 1.78 18
  67 3.32 33
  68 7.99 80
  69 12.69 127
  70 19.27 193
  71 1.37 14
  79 5.49 55
  81 1.34 13
  83 25.08 251
  85 1.54 15
  94 11.58 116
  95 1.44 14
  96 1.17 12
  97 7.25 73
  112 36.51 365
  113 3.09 31
//